Receptor
PDB id Resolution Class Description Source Keywords
1gey 2.3 Å EC: 2.6.1.9 CRYSTAL STRUCTURE OF HISTIDINOL-PHOSPHATE AMINOTRANSFERASE C WITH N-(5'-PHOSPHOPYRIDOXYL)-L-GLUTAMATE ESCHERICHIA COLI ALPHA/BETA-STRUCTURE N-(5-prime -PHOSPHOPYRIDOXYL)-L-GLUTAMATE PCOMPLEX TRANSFERASE
Ref.: STRUCTURES OF ESCHERICHIA COLI HISTIDINOL-PHOSPHATE AMINOTRANSFERASE AND ITS COMPLEXES WITH HISTIDINOL-AND N-(5'-PHOSPHOPYRIDOXYL)-L-GLUTAMATE: DOUBLE SUB RECOGNITION OF THE ENZYME. BIOCHEMISTRY V. 40 4633 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PPE A:413;
 Valid;
 none;
 submit data
379.28 C13 H20 N2 O9 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GEX 2.2 Å EC: 2.6.1.9 CRYSTAL STRUCTURE OF HISTIDINOL-PHOSPHATE AMINOTRANSFERASE C WITH HISTIDINOL-PHOSPHATE ESCHERICHIA COLI ALPHA/BETA-STRUCTURE AMINOTRANSFERASE PYRIDOXAL-5-prime -PHOSPHAPHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ECOMPLEX TRANSFERASE
Ref.: STRUCTURES OF ESCHERICHIA COLI HISTIDINOL-PHOSPHATE AMINOTRANSFERASE AND ITS COMPLEXES WITH HISTIDINOL-AND N-(5'-PHOSPHOPYRIDOXYL)-L-GLUTAMATE: DOUBLE SUB RECOGNITION OF THE ENZYME. BIOCHEMISTRY V. 40 4633 2001
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1GEY - PPE C13 H20 N2 O9 P Cc1c(c(c(c....
2 1FG7 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
3 1GEX - PLP HSA n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1GEY - PPE C13 H20 N2 O9 P Cc1c(c(c(c....
2 1FG7 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
3 1GEX - PLP HSA n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CQ5 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
2 1GEY - PPE C13 H20 N2 O9 P Cc1c(c(c(c....
3 1FG7 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 1GEX - PLP HSA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PPE; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 PPE 1 1
2 PGU 0.589744 0.983871
3 PDG 0.589744 0.983871
4 N5F 0.511905 0.968254
5 QLP 0.506024 0.924242
6 PY5 0.46988 0.923077
7 PY6 0.465116 0.895522
8 ORX 0.45977 0.9375
9 7XF 0.458824 0.952381
10 PE1 0.454545 0.9375
11 LPI 0.453488 0.882353
12 PL4 0.444444 0.9375
13 PPD 0.440476 0.951613
14 PLS 0.428571 0.920635
15 C6P 0.423529 0.920635
16 KET 0.413793 0.84375
17 0PR 0.413043 0.90625
18 AQ3 0.402062 0.865672
19 76U 0.4 0.9375
Similar Ligands (3D)
Ligand no: 1; Ligand: PPE; Similar ligands found: 29
No: Ligand Similarity coefficient
1 PL6 0.9664
2 PLA 0.9619
3 CBA 0.9607
4 3QP 0.9535
5 PLP 0A0 0.9495
6 PMG 0.9423
7 PPG 0.9236
8 LEU PLP 0.9205
9 ASP PLP 0.9157
10 PLP 2ML 0.9096
11 3LM 0.9060
12 FEV 0.8981
13 5PA 0.8872
14 PLP CYS 0.8834
15 HCP 0.8826
16 SEP PLP 0.8785
17 PLP PHE 0.8769
18 4LM 0.8767
19 FEJ 0.8762
20 PP3 0.8734
21 ILP 0.8734
22 KOU 0.8716
23 SER PLP 0.8704
24 PLP SER 0.8693
25 GLU PLP 0.8682
26 PM9 0.8679
27 GBC PLP 0.8630
28 TYR PLP 0.8620
29 GAB PLP 0.8577
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GEX; Ligand: PLP HSA; Similar sites found with APoc: 11
This union binding pocket(no: 1) in the query (biounit: 1gex.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5VEQ PMP 23.8764
2 5VEQ PMP 23.8764
3 5VEQ PMP 23.8764
4 5VEQ PMP 23.8764
5 4FL0 PLP 23.8764
6 2X5D PLP 30.8989
7 1U08 PLP 34.2697
8 4R5Z PMP 39.782
9 4R5Z PMP 39.782
10 4R5Z SIN 39.782
11 4R5Z PMP 39.782
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